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In this novel, Isaac Asimov introduces Elijah Baley and R. Daneel Olivaw, later his favorite protagonists. They live roughly three millennia in Earth's future, a time when hyperspace travel has been discovered, and a few worlds relatively close to Earth have been colonized—fifty planets known as the "Spacer worlds". The Spacer worlds are rich, have low population density (average population of one hundred million each), and use robot labor heavily. Meanwhile, Earth is overpopulated (with a total population of eight billion, three times that of Asimov's 1950s), and strict rules against robots have been passed. In The Caves of Steel and its sequels (the first of which is The Naked Sun), Asimov paints a grim situation of an Earth dealing with an extremely large population, and of luxury-seeking Spacers who limit birth to permit great wealth and privacy.

Asimov described himself as a claustrophile: "I wrote a novel in 1953 which pictured a world in which everyone lived in underground cities, comfortably enclosed away from the open air. People would say, 'How could you imagine such a nightmarish situation?' And I would answer in astonishment, 'What nightmarish situation?'"[3] The "caves of steel" are vast city complexes covered by huge metal domes, capable of supporting tens of millions each: the New York City of that era (wherein much of the story is set), encompasses present-day New York City, as well as large tracts of New Jersey. Asimov imagines the present day's underground transit connected to malls and apartment blocks, until no one ever exits the domes, and most of the population suffer from extreme agoraphobia. Even though the Robot and Foundation series were not considered part of the same fictional universe until much later, the "caves of steel" resemble the planet Trantor.

The book's central crime is a murder, which takes place before the novel opens. (This is an Asimovian trademark, which he attributed to his own squeamishness and John Campbell's advice of beginning as late in the story as possible.) The victim is Roj Nemmenuh Sarton, a Spacer Ambassador who lives in Spacetown, the Spacer outpost just outside New York City. For some time, he has tried to convince the Earth government to loosen its anti-robot restrictions. One morning, he is discovered outside his home, his chest imploded by an energy blaster. The New York police commissioner charges Elijah with finding the murderer, in cooperation with a highly advanced robot named R. Daneel Olivaw who is visually identical to a human, and is equipped with a scanner that is able to detect human emotions through their encephalographic waves.

A faction of Spacers have come to the realization that Spacer culture is stagnating due to negative population growth and longevity, and feels that the solution is to encourage further space exploration and colonization by Earthmen in concert with robots. However, Earthmen would first need to overcome their antagonism of robots. To this end, they have established habitations on Earth through which they hope to introduce humanoid robots to Earth.

New York City Police Commissioner Julius Enderby is secretly a member of the Medievalists, a subversive anti-robot group which pines for the 'olden days' where men did not live in the 'caves of steel'. He uses his position to engineer meetings with Spacer Dr. Sarton under the guise of further cooperation, but he actually intends to destroy R. Daneel - who lives with and resembles Dr. Sarton. Enderby orders R. Sammy to bring a blaster through the unmonitored 'open air' (something that no Earthman could countenance), but in the heat of the moment Enderby drops his glasses and fails to distinguish between the human and robot, accidentally shooting the human. Knowing that Baley's wife is also a Medievalist, he assigns Baley to the case, working with R. Daneel who represents the Spacers, and spreads a rumour about humanoid robots amongst the subversives to throw suspicion on Baley when Enderby later destroys R. Sammy with radiation. Furthermore, Daneel rules out Enderby as the murderer as his brain patterns show him incapable of deliberately killing.

The novel follows Baley and Olivaw as Baley begins to suspect Olivaw but is proved wrong twice. Olivaw gradually learns more about Earth humans and starts to display curiosity in aspects of human behaviour and Earth technology. As part of the investigation, Baley makes a visit to Spacetown where he meets with Dr. Fastolfe, who injects him with a mildly suggestive drug while speaking about the relative merits and shortcomings of Earth and Spacer society. Baley is converted to the cause of spreading humanity throughout the galaxy. Although the Spacers deem Baley inadequate to convert enough Earthmen, they find their target when Baley arrests Clousarr on suspicion of inciting a riot and Olivaw provides him with suggestive statements. Their job accomplished, the Spacers make plans to leave Earth as their continued presence would be to the detriment of their cause and accept Dr. Sarton's unsolved death as a necessary sacrifice; this leaves Baley with 90 minutes to find the killer which he is convinced will also clear him of the destruction of R. Sammy.

Baley has a flash of inspiration when he connects Enderby's emotional highs and lows to how close or far away Baley was to solving the murder, and obtaining a recording of the crime scene, manages to demonstrate that fragments of Enderby's glasses remain in situ. Given that the Spacers have already accepted that Sarton's death is unsolved, they are willing to not prosecute Enderby for the accident if he agrees to work with them to promote colonization of other worlds amongst the Medievalists.

Another recurring theme is the tension between Baley's wife as "Jessie" or "Jezebel", and her resentment at Baley for explaining that the Biblical Jezebel story was misinterpreted, stifling her fantasy.

Reviewer Groff Conklin praised the novel for the way Asimov "combine[d] his interest in robotics with his consuming preoccupation with the sociology of a technology-mad, bureaucratically tethered world of tomorrow."[4]Boucher and McComas praised The Caves of Steel as "Asimov's best long work to date," saying that it was "the most successful attempt yet to combine" the detective and science fiction novel.[5]P. Schuyler Miller called it "as honest a combination of science fiction and detection as we've seen."[6]

An adaptation of The Caves of Steel was made by the BBC and broadcast on BBC2 on 5 June 1964 as part of an anthology strand called Story Parade, which specialized in adaptations of modern novels. It starred Peter Cushing as Elijah Baley and John Carson as R. Daneel Olivaw. The adaptation was the brainchild of Story Paradestory editorIrene Shubik, who was an enthusiast of science fiction and a fan of Isaac Asimov in particular, once referring to him as "one of the most interesting and amusing men I have ever met".[8] Shubik had previously devised and story edited the science fiction anthology series Out of This World, which had adapted Asimov's short story Little Lost Robot in 1962. The adaptation of the novel was handled by Terry Nation, who at this time had recently found fame and fortune as the creator of the popular Dalek monsters for the science fiction series Doctor Who.

The screenplay was generally faithful to the plot of the novel. The only major deviation was the conclusion – in the television version the murderer commits suicide when he is unmasked, although in the novel he agrees to work to convince the Medievalists to change their ways. The other major change is that the roboticist Dr. Gerrigel is a female character in the television version.

The Caves of Steel garnered good reviews: The Daily Telegraph said the play "proved again that science fiction can be exciting, carry a message and be intellectually stimulating"[9] while The Listener, citing the play as the best of the Story Parade series, described it as "a fascinating mixture of science fiction and whodunit which worked remarkably well".[10] The play was repeated on BBC1 on 28 August 1964. As was common practice at the time, the master tapes of The Caves of Steel were wiped some time after broadcast and the play remains missing to this day. A few short extracts survive: the opening titles and the murder of Sarton; Elijah and Daneel meeting Dr. Gerrigel (Naomi Chance) and Elijah and Daneel confronting the Medievalist Clousarr (John Boyd-Brent).

The success of The Caves of Steel led Irene Shubik to devise the science fiction anthology series Out of the Unknown, during which she oversaw the adaptation of six more Asimov stories, including The Caves of Steel’s sequel The Naked Sun.

In 1988 Kodak produced a VCR game entitled "Isaac Asimov's Robots" that contained a 45-minute film loosely based on Caves of Steel. It featured many of the characters and settings from the novel, but an altered plotline to fit the needs of a VCR game. Elements from The Robots of Dawn (including the characters Giskard Reventlov and Kelden Amadiro) have been incorporated as well. Similar to the BBC2 version, Dr Gerrigel was replaced by a woman, named Sophia Quintana (after an unrelated character from Robots and Empire)